1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea

C7H9F3N2O3S — CID 115583165

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H9F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h1-2,5H,3-4H2,(H2,11,12,13)
InChIKeyYYPNCHDVCRFXBM-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.16
Rot. Bonds2

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583165) has the molecular formula C7H9F3N2O3S and a molecular weight of 258.22 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583165
Molecular FormulaC7H9F3N2O3S
Molecular Weight258.22 g/mol
Exact Mass258.03
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H9F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h1-2,5H,3-4H2,(H2,11,12,13)
InChIKeyYYPNCHDVCRFXBM-UHFFFAOYSA-N
XLogP0.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115583165) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YYPNCHDVCRFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h1-2,5H,3-4H2,(H2,11,12,13).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.22 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).